Revisiting De Novo drug design : receptor based pharmacophore screening
Yoon, Ho Sup
Date of Issue2014
School of Biological Sciences
De novo drug design methods such as receptor or protein based pharmacophore modeling present a unique opportunity to generate novel ligands by employing the potential binding sites even when no explicit ligand information is known for a particular target. Recent developments in molecular modeling programs have enhanced the ability of early programs such as LUDI or Pocket that not only identify the key interactions or hot spots at the suspected binding site, but also and convert these hot spots into three-dimensional search queries and virtual screening of the property filtered synthetic libraries. Together with molecular docking studies and consensus scoring schemes they would enrich the lead identification processes. In this review, we discuss the ligand and receptor based de novo drug design approaches with selected examples.
Current topics in medicinal chemistry
© 2014 Bentham Science Publishers. This is the author created version of a work that has been peer reviewed and accepted for publication by Current Topics in Medicinal Chemistry, Bentham Science Publishers. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [http://dx.doi.org/10.2174/1568026614666140929115506].